Main functions of J-OCTA
First-Principles Calculation (SIESTA)
First-Principles (FP) simulations make use the basic laws of quantum mechanics to give an insight of material properties such as electronic, mechanical, magnetic properties without making assumptions in empirical models or using fitting parameters. DFT (Density Functional Theory) calculation is one of the most popular methods in the FP simulation field. Current computational power enables to calculate properties of several hundreds to thousands of atoms with DFT.
SIESTA interfacial energy tool
This tool gives an easy way to evaluate interaction energies between a surface and a molecule with SIESTA. It is possible to estimate surface adsorption energies from the interaction energy curve. Based on the interaction energies, force field parameters for molecular dynamics simulation can be estimated.
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SIESTA is open source Density Functional Theory (DFT) software developed by a group including Universities mainly in Spain. SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. (http://www.simune.eu/index.php/en/siesta |
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SIMUNE JSOL collaborates with SIMUNE Inc., Spain (founded by SIESTA developer), which provides SIESTA support service. And JSOL is an authorized service provider in Japan. (http://www.simune.eu/index.php/en/ |
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*SIESTA is a registered trade-mark of SIMUNE.
Please feel free to contact us if you have any questions or comments.
